PubChemLite - 623936-04-9 (C23H18FN3OS2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC=C)C4=CC=CC=C4)F

InChI

InChI=1S/C23H18FN3OS2/c1-3-11-26-22(28)20(30-23(26)29)13-17-14-27(18-7-5-4-6-8-18)25-21(17)16-10-9-15(2)19(24)12-16/h3-10,12-14H,1,11H2,2H3/b20-13-

InChIKey

UHBOETHASHIRCZ-MOSHPQCFSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	436.09480	203.4
[M+Na]+	458.07674	215.5
[M-H]-	434.08024	212.5
[M+NH4]+	453.12134	214.5
[M+K]+	474.05068	205.2
[M+H-H2O]+	418.08478	195.0
[M+HCOO]-	480.08572	212.8
[M+CH3COO]-	494.10137	212.7
[M+Na-2H]-	456.06219	194.1
[M]+	435.08697	205.4
[M]-	435.08807	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.09480

203.4

[M+Na]+

458.07674

215.5

[M-H]-

434.08024

212.5

[M+NH4]+

453.12134

214.5

[M+K]+

474.05068

205.2

[M+H-H2O]+

418.08478

195.0

[M+HCOO]-

480.08572

212.8

[M+CH3COO]-

494.10137

212.7

[M+Na-2H]-

456.06219

194.1

[M]+

435.08697

205.4

[M]-

435.08807

205.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

623936-04-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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